69420
  -OEChem-04262405283D

 28 27  0     0  0  0  0  0  0999 V2000
    5.5848    0.3099    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -0.3026    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.3981    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.4308   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.4534    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.4681   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    0.3730   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -0.3609   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -0.5139    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    0.5123    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    1.0421    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.0629   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.0546   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -1.1076    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -1.0822    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -1.1329   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.1346   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    1.1024    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.9866   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.0788    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -0.9921   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -1.0521    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -1.1027    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -1.2006   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    1.1233    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    1.1821   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733    0.8081   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -0.8841    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69420

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
155
73
91
141
193
23
38
119
163
27
158
6
174
7
142
162
184
32
2
14
160
172
121
130
57
46
111
36
200
194
180
128
78
169
8
192
34
133
191
88
17
167
74
154
41
183
18
72
182
22
9
92
134
86
15
201
190
124
65
28
16
185
19
157
26
179
146
136
50
144
12
156
123
97
3
21
168
132
120
68
96
153
81
42
39
159
178
47
104
59
90
94
161
71
196
101
66
105
87
143
30
175
177
63
48
85
54
20
187
189
127
89
13
62
145
98
181
60
188
131
49
197
203
10
118
173
80
149
100
61
166
114
151
75
29
31
186
37
139
93
77
5
202
152
176
79
195
44
69
125
25
170
103
112
24
83
43
107
198
137
67
165
102
99
95
4
113
140
122
199
138
40
147
171
164
150
115
11
35
53
52
76
129
148
109
45
55
82
135
64
70
110
56
51
84
126
58
106
108
33
116
117

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 0.28
2 -0.68
27 0.4
28 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00010F2C00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8868

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411419505303537826
14123238 8 18410573980856483860
17834072 33 18342738563014215172
17834076 25 18410575084673647906
187816 3 15482672381367088639
20645477 70 18201160932444691526
20719005 15 18410293605407244708
22485316 2 18410008831975070834
23402539 116 18410848867411404527
366044 4 18407759239769502547
42788 4 18411136931005142432

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
12.49
0.78
0.6
0
0
0
-0.03
-0.13
0
0
0
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.063

> <PUBCHEM_SHAPE_VOLUME>
127.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$